N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C17H18N4O2S3 — CID 7251215

IUPACN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCCN2C(=O)CSC2=S)nc2ccccc21
InChIInChI=1S/C17H18N4O2S3/c1-2-8-20-13-6-4-3-5-12(13)19-16(20)25-10-14(22)18-7-9-21-15(23)11-26-17(21)24/h2-6H,1,7-11H2,(H,18,22)
InChIKeyGPJUMYKOCQWDGI-UHFFFAOYSA-N
MW406.56 g/mol
LogP2.29
Rot. Bonds8

About N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 7251215) has the molecular formula C17H18N4O2S3 and a molecular weight of 406.56 g/mol. Its IUPAC name is N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID7251215
Molecular FormulaC17H18N4O2S3
Molecular Weight406.56 g/mol
Exact Mass406.06
IUPAC NameN-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCCN2C(=O)CSC2=S)nc2ccccc21
InChIInChI=1S/C17H18N4O2S3/c1-2-8-20-13-6-4-3-5-12(13)19-16(20)25-10-14(22)18-7-9-21-15(23)11-26-17(21)24/h2-6H,1,7-11H2,(H,18,22)
InChIKeyGPJUMYKOCQWDGI-UHFFFAOYSA-N
XLogP2.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-phenylsulfanylacetamide
CID 2625002
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168751
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518052
N-(2,5-dimethylpyrazol-3-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 51287626
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 7754845
2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
CID 46731807

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 7251215) is N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NCCN2C(=O)CSC2=S)nc2ccccc21.
What is the InChIKey of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is GPJUMYKOCQWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S3/c1-2-8-20-13-6-4-3-5-12(13)19-16(20)25-10-14(22)18-7-9-21-15(23)11-26-17(21)24/h2-6H,1,7-11H2,(H,18,22).
What are the key properties of N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 406.56 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 7251215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).